3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea

C16H25N3O2 — CID 102869480

IUPAC3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea
SMILESCC(N)c1cccc(NC(=O)N(CCCO)C2CCC2)c1
InChIInChI=1S/C16H25N3O2/c1-12(17)13-5-2-6-14(11-13)18-16(21)19(9-4-10-20)15-7-3-8-15/h2,5-6,11-12,15,20H,3-4,7-10,17H2,1H3,(H,18,21)
InChIKeyKSISBIBBGDPQKM-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.48
Rot. Bonds6

About 3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea

3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea (PubChem CID 102869480) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea
PubChem CID102869480
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea
SMILESCC(N)c1cccc(NC(=O)N(CCCO)C2CCC2)c1
InChIInChI=1S/C16H25N3O2/c1-12(17)13-5-2-6-14(11-13)18-16(21)19(9-4-10-20)15-7-3-8-15/h2,5-6,11-12,15,20H,3-4,7-10,17H2,1H3,(H,18,21)
InChIKeyKSISBIBBGDPQKM-UHFFFAOYSA-N
XLogP2.48
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(1-aminoethyl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 61341691
3-[4-(aminomethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea
CID 102865027
3-(3-acetylphenyl)-1-cyclobutyl-1-(2-hydroxyethyl)urea
CID 102675463
1-cyclopentyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)urea
CID 54999134
3-[3-(1-aminoethyl)phenyl]-1-(cyclopropylmethyl)-1-ethylurea
CID 63939898
N-[3-(1-aminoethyl)phenyl]cyclohexanecarboxamide
CID 16796065
N-[3-(1-aminoethyl)phenyl]cyclopentanecarboxamide
CID 16787772
1-(3-aminopropyl)-1-cyclobutyl-3-(3-methoxyphenyl)urea
CID 102874255
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(2-methylpropyl)urea
CID 61342222
1-cyclopropyl-1-(cyclopropylmethyl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 64521431
3-[3-(1-aminoethyl)phenyl]-1,1-bis(2-methoxyethyl)urea
CID 61418847
1-[3-(1-aminoethyl)phenyl]-3-cyclopentylurea
CID 61339811

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea?
The IUPAC name of 3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea (CID 102869480) is 3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea.
What is the SMILES notation for 3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea?
The canonical SMILES for 3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea is CC(N)c1cccc(NC(=O)N(CCCO)C2CCC2)c1.
What is the InChIKey of 3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea?
The InChIKey is KSISBIBBGDPQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12(17)13-5-2-6-14(11-13)18-16(21)19(9-4-10-20)15-7-3-8-15/h2,5-6,11-12,15,20H,3-4,7-10,17H2,1H3,(H,18,21).
What are the key properties of 3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea?
3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea has a molecular weight of 291.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea is sourced from PubChem (CID 102869480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).